S-(2-ethylhexyl) 2-cyanoethanethioate

C11H19NOS — CID 89251846

IUPACS-(2-ethylhexyl) 2-cyanoethanethioate
SMILESCCCCC(CC)CSC(=O)CC#N
InChIInChI=1S/C11H19NOS/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3
InChIKeyWXJKKFFNVHRMMR-UHFFFAOYSA-N
MW213.35 g/mol
LogP3.38
Rot. Bonds7

About S-(2-ethylhexyl) 2-cyanoethanethioate

S-(2-ethylhexyl) 2-cyanoethanethioate (PubChem CID 89251846) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is S-(2-ethylhexyl) 2-cyanoethanethioate.

Molecular Properties

Compound NameS-(2-ethylhexyl) 2-cyanoethanethioate
PubChem CID89251846
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC NameS-(2-ethylhexyl) 2-cyanoethanethioate
SMILESCCCCC(CC)CSC(=O)CC#N
InChIInChI=1S/C11H19NOS/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3
InChIKeyWXJKKFFNVHRMMR-UHFFFAOYSA-N
XLogP3.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-(2-ethylhexyl) 2-cyanoethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(2-ethylhexyl) 2-cyanoethanethioate?
The IUPAC name of S-(2-ethylhexyl) 2-cyanoethanethioate (CID 89251846) is S-(2-ethylhexyl) 2-cyanoethanethioate.
What is the SMILES notation for S-(2-ethylhexyl) 2-cyanoethanethioate?
The canonical SMILES for S-(2-ethylhexyl) 2-cyanoethanethioate is CCCCC(CC)CSC(=O)CC#N.
What is the InChIKey of S-(2-ethylhexyl) 2-cyanoethanethioate?
The InChIKey is WXJKKFFNVHRMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3.
What are the key properties of S-(2-ethylhexyl) 2-cyanoethanethioate?
S-(2-ethylhexyl) 2-cyanoethanethioate has a molecular weight of 213.35 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-ethylhexyl) 2-cyanoethanethioate is sourced from PubChem (CID 89251846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).